SEQ2FUN

BioLiP

PDB CCD ID: 0W4
Number of entries in BioLiP: 2
Chemical formula: C19 H16 Cl2 N4 O
InChI: InChI=1S/C19H16Cl2N4O/c20-15-7-3-1-5-13(15)11-24-18-17(22-9-10-23-18)19(26)25-12-14-6-2-4-8-16(14)21/h1-10H,11-12H2,(H,23,24)(H,25,26)
InChIKey: ODVHBUXWRYPLHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2c(nccn2)C(=O)NCc3ccccc3Cl)Cl
CACTVS 3.385Clc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3Cl
Name:~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).